N-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 519543
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1C(Cc2occc2)(CCC(=O)NC2CCN(Cc3ccccc3)CC2)CCC1=O
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccc1)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C24H31N3O3/c28-22(8-12-24(13-9-23(29)26-24)17-21-7-4-16-30-21)25-20-10-14-27(15-11-20)18-19-5-2-1-3-6-19/h1-7,16,20H,8-15,17-18H2,(H,25,28)(H,26,29)
• InChIKey: MDBZSTXKRGJWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5545083
• LogD (pH = 7.4): 0.16996521
• Log P: 1.4202759
• Molar Refractivity: 116.0082 cm^3
• Polarizability: 45.051273 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -1.94
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8